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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.002438
Energy at 298.15K
HF Energy	-498.508061
Nuclear repulsion energy	45.630549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3210	3210
2	A'	1440	1440
3	A'	870	870
4	A'	128	128
5	A"	3358	3358
6	A"	1009	1009

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.109	0.000
Cl2	-0.000	-0.581	0.000
H3	0.002	1.615	0.949
H4	0.002	1.615	-0.949

	C1	Cl2	H3	H4
C1		1.6908	1.0749	1.0749
Cl2	1.6908		2.3924	2.3924
H3	1.0749	2.3924		1.8973
H4	1.0749	2.3924	1.8973

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3207	3207
2	A₁	1440	1440
3	A₁	869	869
4	B₁	127	127
5	B₂	3355	3355
6	B₂	1009	1009

Atom	y (Å)	z (Å)
C1	0.000	-1.110
Cl2	0.000	0.582
H3	0.949	-1.615
H4	-0.949	-1.615

	C1	Cl2	H3	H4
C1		1.6912	1.0751	1.0751
Cl2	1.6912		2.3927	2.3927
H3	1.0751	2.3927		1.8980
H4	1.0751	2.3927	1.8980

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.048		Br2	C1	H4	118.048
H3	C1	H4	123.904

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.029		Br2	C1	H4	118.029
H3	C1	H4	123.943

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)